5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile

C11H14N2S3 — CID 115696114

IUPAC5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCC2CSCCS2)s1
InChIInChI=1S/C11H14N2S3/c12-5-9-1-2-10(16-9)6-13-7-11-8-14-3-4-15-11/h1-2,11,13H,3-4,6-8H2
InChIKeyREQJVLVCGSFFTQ-UHFFFAOYSA-N
MW270.45 g/mol
LogP2.56
Rot. Bonds4

About 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile

5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile (PubChem CID 115696114) has the molecular formula C11H14N2S3 and a molecular weight of 270.45 g/mol. Its IUPAC name is 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile
PubChem CID115696114
Molecular FormulaC11H14N2S3
Molecular Weight270.45 g/mol
Exact Mass270.03
IUPAC Name5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCC2CSCCS2)s1
InChIInChI=1S/C11H14N2S3/c12-5-9-1-2-10(16-9)6-13-7-11-8-14-3-4-15-11/h1-2,11,13H,3-4,6-8H2
InChIKeyREQJVLVCGSFFTQ-UHFFFAOYSA-N
XLogP2.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-sulfonamide
CID 126833104
methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 115908102
5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675625
1-(1,4-dithian-2-yl)-N-(furan-3-ylmethyl)methanamine
CID 115696098
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 102837618
5-[[(3-methylcyclopentyl)methylamino]methyl]thiophene-2-carbonitrile
CID 107411515
5-[[(1-hydroxycyclobutyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675851
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]thiophene-2-carbonitrile
CID 113250085
1-(1,4-dithian-2-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 115696168
5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile
CID 103729242
5-[(2,2-dicyclopropylethylamino)methyl]thiophene-2-carbonitrile
CID 115675957

Frequently Asked Questions

What is the IUPAC name of 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile (CID 115696114) is 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNCC2CSCCS2)s1.
What is the InChIKey of 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is REQJVLVCGSFFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S3/c12-5-9-1-2-10(16-9)6-13-7-11-8-14-3-4-15-11/h1-2,11,13H,3-4,6-8H2.
What are the key properties of 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 270.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115696114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).